[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C24H32FNO3 — CID 129376038

IUPAC[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H32FNO3/c1-15(21-13-17-8-9-18(21)12-17)26-22(27)16(2)29-23(28)24(10-3-4-11-24)19-6-5-7-20(25)14-19/h5-7,14-18,21H,3-4,8-13H2,1-2H3,(H,26,27)/t15-,16+,17+,18+,21+/m1/s1
InChIKeyBHIBQOONCFCENX-XNXCGYLDSA-N
MW401.52 g/mol
LogP4.51
Rot. Bonds6

About [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 129376038) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID129376038
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H32FNO3/c1-15(21-13-17-8-9-18(21)12-17)26-22(27)16(2)29-23(28)24(10-3-4-11-24)19-6-5-7-20(25)14-19/h5-7,14-18,21H,3-4,8-13H2,1-2H3,(H,26,27)/t15-,16+,17+,18+,21+/m1/s1
InChIKeyBHIBQOONCFCENX-XNXCGYLDSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 40651443
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 4538959
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 129376066
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 129376065
N-[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 98684028
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2103665
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4-fluorobenzamide
CID 24708984
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401762
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylphenoxy)propanamide
CID 124713228
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 129376038) is [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is BHIBQOONCFCENX-XNXCGYLDSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-15(21-13-17-8-9-18(21)12-17)26-22(27)16(2)29-23(28)24(10-3-4-11-24)19-6-5-7-20(25)14-19/h5-7,14-18,21H,3-4,8-13H2,1-2H3,(H,26,27)/t15-,16+,17+,18+,21+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 401.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 129376038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).