9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate

C32H40N4O8 — CID 132608456

IUPAC9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCCC[C@H]1CC(=O)ON1C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40N4O8/c1-31(2,3)42-28(38)34-27(35-29(39)43-32(4,5)6)33-17-11-12-20-18-26(37)44-36(20)30(40)41-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25H,11-12,17-19H2,1-6H3,(H2,33,34,35,38,39)/t20-/m0/s1
InChIKeyPEEQUAMZSBTCSF-FQEVSTJZSA-N
MW608.69 g/mol
LogP5.65
Rot. Bonds6

About 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate

9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate (PubChem CID 132608456) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
PubChem CID132608456
Molecular FormulaC32H40N4O8
Molecular Weight608.69 g/mol
Exact Mass608.28
IUPAC Name9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCCC[C@H]1CC(=O)ON1C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40N4O8/c1-31(2,3)42-28(38)34-27(35-29(39)43-32(4,5)6)33-17-11-12-20-18-26(37)44-36(20)30(40)41-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25H,11-12,17-19H2,1-6H3,(H2,33,34,35,38,39)/t20-/m0/s1
InChIKeyPEEQUAMZSBTCSF-FQEVSTJZSA-N
XLogP5.65
TPSA144.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentan-2-yl]carbamate
CID 22958055
(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 51340588
9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135364174
3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 102581444
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
9H-fluoren-9-ylmethyl (5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]diazinane-1-carboxylate
CID 163203435
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158011128
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 90936724

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate (CID 132608456) is 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate is CC(C)(C)OC(=O)NC(=NCCC[C@H]1CC(=O)ON1C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate?
The InChIKey is PEEQUAMZSBTCSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-31(2,3)42-28(38)34-27(35-29(39)43-32(4,5)6)33-17-11-12-20-18-26(37)44-36(20)30(40)41-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,20,25H,11-12,17-19H2,1-6H3,(H2,33,34,35,38,39)/t20-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate?
9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate has a molecular weight of 608.69 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 132608456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).