9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate

C30H31Cl2NO4 — CID 161097899

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2NO4/c1-30(2,3)37-18-27(28(34)15-13-19-12-14-25(31)26(32)16-19)33-29(35)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-12,14,16,24,27H,13,15,17-18H2,1-3H3,(H,33,35)/t27-/m1/s1
InChIKeyUIANWDZWPRYILB-HHHXNRCGSA-N
MW540.49 g/mol
LogP7.22
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate (PubChem CID 161097899) has the molecular formula C30H31Cl2NO4 and a molecular weight of 540.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
PubChem CID161097899
Molecular FormulaC30H31Cl2NO4
Molecular Weight540.49 g/mol
Exact Mass539.16
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2NO4/c1-30(2,3)37-18-27(28(34)15-13-19-12-14-25(31)26(32)16-19)33-29(35)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-12,14,16,24,27H,13,15,17-18H2,1-3H3,(H,33,35)/t27-/m1/s1
InChIKeyUIANWDZWPRYILB-HHHXNRCGSA-N
XLogP7.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
CID 155903997
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 25260018
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
CID 11734098
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate (CID 161097899) is 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate is CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate?
The InChIKey is UIANWDZWPRYILB-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31Cl2NO4/c1-30(2,3)37-18-27(28(34)15-13-19-12-14-25(31)26(32)16-19)33-29(35)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-12,14,16,24,27H,13,15,17-18H2,1-3H3,(H,33,35)/t27-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate has a molecular weight of 540.49 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate is sourced from PubChem (CID 161097899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).