(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide

C20H28ClNO — CID 124823605

IUPAC(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO/c1-12(2)19(15-6-8-17(21)9-7-15)20(23)22-13(3)18-11-14-4-5-16(18)10-14/h6-9,12-14,16,18-19H,4-5,10-11H2,1-3H3,(H,22,23)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyFXRHXRDCVQLOSA-FUUSMOTLSA-N
MW333.90 g/mol
LogP5.02
Rot. Bonds5

About (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide

(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 124823605) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID124823605
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO/c1-12(2)19(15-6-8-17(21)9-7-15)20(23)22-13(3)18-11-14-4-5-16(18)10-14/h6-9,12-14,16,18-19H,4-5,10-11H2,1-3H3,(H,22,23)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyFXRHXRDCVQLOSA-FUUSMOTLSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 98606828
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509390
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
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 124823605) is (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide is CC(C)[C@H](C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is FXRHXRDCVQLOSA-FUUSMOTLSA-N. The full InChI is InChI=1S/C20H28ClNO/c1-12(2)19(15-6-8-17(21)9-7-15)20(23)22-13(3)18-11-14-4-5-16(18)10-14/h6-9,12-14,16,18-19H,4-5,10-11H2,1-3H3,(H,22,23)/t13-,14-,16-,18+,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
(2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 333.90 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 124823605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).