benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate

C22H33NO3 — CID 142892378

IUPACbenzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate
SMILESCCC(C)C1(C(=O)OCc2ccccc2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C22H33NO3/c1-3-17(2)22(21(24)26-16-18-7-5-4-6-8-18)12-9-20(15-22)23-19-10-13-25-14-11-19/h4-8,17,19-20,23H,3,9-16H2,1-2H3
InChIKeyVTAKTBWJQPRNRE-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.08
Rot. Bonds7

About benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate

benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate (PubChem CID 142892378) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate
PubChem CID142892378
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namebenzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate
SMILESCCC(C)C1(C(=O)OCc2ccccc2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C22H33NO3/c1-3-17(2)22(21(24)26-16-18-7-5-4-6-8-18)12-9-20(15-22)23-19-10-13-25-14-11-19/h4-8,17,19-20,23H,3,9-16H2,1-2H3
InChIKeyVTAKTBWJQPRNRE-UHFFFAOYSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate
CID 58784515
benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
CID 118993050
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
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
trans-benzyl (1S,3R)-1-butan-2-yl-3-[1-methoxypentan-3-yl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
CID 142937780
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
CID 10462128
1-(2-methyl-3-phenylpropyl)-3-(oxan-4-yl)urea
CID 110608624
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564

Frequently Asked Questions

What is the IUPAC name of benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate (CID 142892378) is benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate is CCC(C)C1(C(=O)OCc2ccccc2)CCC(NC2CCOCC2)C1.
What is the InChIKey of benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate?
The InChIKey is VTAKTBWJQPRNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-17(2)22(21(24)26-16-18-7-5-4-6-8-18)12-9-20(15-22)23-19-10-13-25-14-11-19/h4-8,17,19-20,23H,3,9-16H2,1-2H3.
What are the key properties of benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate?
benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 142892378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).