butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate

C25H31NO3 — CID 89246424

IUPACbutyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(C(C)O)CC[C@@H](N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H31NO3/c1-3-4-17-29-24(28)25(19(2)27)16-15-22(18-25)26-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,27H,3-4,15-18H2,1-2H3/t19?,22-,25?/m1/s1
InChIKeyKAVRSOILLXHXDM-WRVMZKTCSA-N
MW393.53 g/mol
LogP4.79
Rot. Bonds8

About butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate

butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate (PubChem CID 89246424) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate
PubChem CID89246424
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namebutyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(C(C)O)CC[C@@H](N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H31NO3/c1-3-4-17-29-24(28)25(19(2)27)16-15-22(18-25)26-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,27H,3-4,15-18H2,1-2H3/t19?,22-,25?/m1/s1
InChIKeyKAVRSOILLXHXDM-WRVMZKTCSA-N
XLogP4.79
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
(111C)butyl benzoate
CID 11994383
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate
CID 11737411
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200
butyl 2-benzamidopropanoate
CID 14654753
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate
CID 162244115

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate?
The IUPAC name of butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate (CID 89246424) is butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate?
The canonical SMILES for butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate is CCCCOC(=O)C1(C(C)O)CC[C@@H](N=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate?
The InChIKey is KAVRSOILLXHXDM-WRVMZKTCSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-4-17-29-24(28)25(19(2)27)16-15-22(18-25)26-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,27H,3-4,15-18H2,1-2H3/t19?,22-,25?/m1/s1.
What are the key properties of butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate?
butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 89246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).