trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid

C18H27NO3 — CID 70794612

IUPACtrans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCCO[C@H]1CCC[C@]1(N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-3-4-13-22-16-11-8-12-18(16,17(20)21)19-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16,19H,3-4,8,11-13H2,1-2H3,(H,20,21)/t14-,16-,18+/m0/s1
InChIKeyDCAMXJXUMRNYCN-QILLFSRXSA-N
MW305.42 g/mol
LogP3.53
Rot. Bonds8

About trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid

trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 70794612) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
PubChem CID70794612
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametrans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCCO[C@H]1CCC[C@]1(N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-3-4-13-22-16-11-8-12-18(16,17(20)21)19-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16,19H,3-4,8,11-13H2,1-2H3,(H,20,21)/t14-,16-,18+/m0/s1
InChIKeyDCAMXJXUMRNYCN-QILLFSRXSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(1-phenylethyl)carbamate
CID 571821
cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
1-(1-phenylethylamino)cyclopropane-1-carboxylic acid
CID 45089698
1-(aminomethyl)-N-(1-phenylethyl)-4-propylcycloheptan-1-amine
CID 65193341
1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323
1-(aminomethyl)-N-(1-phenylethyl)-4-propylcyclohexan-1-amine
CID 65193606
N-(3-butoxypropyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 86999291
trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
CID 15467190
1-amino-3-pentoxycyclohexane-1-carboxylic acid
CID 79638175
3-cyclohexyloxy-N-(1-phenylethyl)propan-1-amine
CID 43079659
1-(3-butoxy-2-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 174685304

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid (CID 70794612) is trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid is CCCCO[C@H]1CCC[C@]1(N[C@@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is DCAMXJXUMRNYCN-QILLFSRXSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-13-22-16-11-8-12-18(16,17(20)21)19-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16,19H,3-4,8,11-13H2,1-2H3,(H,20,21)/t14-,16-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid?
trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70794612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).