tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C25H31N3O4 — CID 155892700

IUPACtert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-13-16(12-26)22(14-28)27-23(29)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15,26H2,1-3H3,(H,27,29)
InChIKeyKTHAKJUFPSWFNE-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 155892700) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID155892700
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-13-16(12-26)22(14-28)27-23(29)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15,26H2,1-3H3,(H,27,29)
InChIKeyKTHAKJUFPSWFNE-UHFFFAOYSA-N
XLogP3.72
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylsulfanyl]propanoic acid
CID 166490406
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 155892700) is tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is KTHAKJUFPSWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-13-16(12-26)22(14-28)27-23(29)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15,26H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).