ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H31FN2O4 — CID 124860541

IUPACethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O)C(C)C
InChIInChI=1S/C21H31FN2O4/c1-4-28-20(27)24-18(14(2)3)19(26)23-13-21(11-5-6-17(21)25)12-15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,4-6,11-13H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,21+/m1/s1
InChIKeyCGRIRXFRWAPVDJ-LQWHRVPQSA-N
MW394.49 g/mol
LogP2.79
Rot. Bonds8

About ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 124860541) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID124860541
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Nameethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O)C(C)C
InChIInChI=1S/C21H31FN2O4/c1-4-28-20(27)24-18(14(2)3)19(26)23-13-21(11-5-6-17(21)25)12-15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,4-6,11-13H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,21+/m1/s1
InChIKeyCGRIRXFRWAPVDJ-LQWHRVPQSA-N
XLogP2.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 124860541) is ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CGRIRXFRWAPVDJ-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-4-28-20(27)24-18(14(2)3)19(26)23-13-21(11-5-6-17(21)25)12-15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,4-6,11-13H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,21+/m1/s1.
What are the key properties of ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 394.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 124860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).