N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide

C21H28ClNO2 — CID 142524664

IUPACN-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
SMILESCCCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C21H28ClNO2/c1-2-6-17(24)23-19(15-7-4-3-5-8-15)18-16-9-14-10-20(22,12-16)13-21(18,25)11-14/h3-5,7-8,14,16,18-19,25H,2,6,9-13H2,1H3,(H,23,24)/t14-,16+,18-,19+,20+,21+/m1/s1
InChIKeyMXRRUBUSPHXMFJ-PEBWFPNZSA-N
MW361.91 g/mol
LogP4.19
Rot. Bonds5

About N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide

N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide (PubChem CID 142524664) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
PubChem CID142524664
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
SMILESCCCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C21H28ClNO2/c1-2-6-17(24)23-19(15-7-4-3-5-8-15)18-16-9-14-10-20(22,12-16)13-21(18,25)11-14/h3-5,7-8,14,16,18-19,25H,2,6,9-13H2,1H3,(H,23,24)/t14-,16+,18-,19+,20+,21+/m1/s1
InChIKeyMXRRUBUSPHXMFJ-PEBWFPNZSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
CID 161473099
[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
CID 175009678
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
CID 142441199
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
CID 157247670

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide?
The IUPAC name of N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide (CID 142524664) is N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide.
What is the SMILES notation for N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide?
The canonical SMILES for N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide is CCCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.
What is the InChIKey of N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide?
The InChIKey is MXRRUBUSPHXMFJ-PEBWFPNZSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-2-6-17(24)23-19(15-7-4-3-5-8-15)18-16-9-14-10-20(22,12-16)13-21(18,25)11-14/h3-5,7-8,14,16,18-19,25H,2,6,9-13H2,1H3,(H,23,24)/t14-,16+,18-,19+,20+,21+/m1/s1.
What are the key properties of N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide?
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide has a molecular weight of 361.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide is sourced from PubChem (CID 142524664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).