methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate

C17H24N2O3 — CID 100860565

IUPACmethyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCN(C)c3ccccc3C2)C1
InChIInChI=1S/C17H24N2O3/c1-18-7-8-19(11-12-5-3-4-6-14(12)18)15-9-13(10-16(15)20)17(21)22-2/h3-6,13,15-16,20H,7-11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyCSPNHIMAYOFUNE-BPUTZDHNSA-N
MW304.39 g/mol
LogP1.25
Rot. Bonds2

About methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate

methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate (PubChem CID 100860565) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate
PubChem CID100860565
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCN(C)c3ccccc3C2)C1
InChIInChI=1S/C17H24N2O3/c1-18-7-8-19(11-12-5-3-4-6-14(12)18)15-9-13(10-16(15)20)17(21)22-2/h3-6,13,15-16,20H,7-11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyCSPNHIMAYOFUNE-BPUTZDHNSA-N
XLogP1.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate
CID 96556685
methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate
CID 96522246
trans-methyl (3S,4S)-3-[3-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-4-hydroxycyclopentane-1-carboxylate
CID 154763886
methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
CID 98799931
methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
CID 102258140
ethyl 1-[(1R,2S,4S)-2-hydroxy-4-methoxycarbonylcyclopentyl]piperidine-4-carboxylate
CID 95786112
cyclopropyl-[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)piperidin-1-yl]methanone
CID 71933736
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate
CID 99819740
2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
CID 119876914
(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,3-thiazolidin-4-yl)methanone;dihydrochloride
CID 119876978
(4-methoxypiperidin-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
CID 119876960

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate (CID 100860565) is methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCN(C)c3ccccc3C2)C1.
What is the InChIKey of methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate?
The InChIKey is CSPNHIMAYOFUNE-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-7-8-19(11-12-5-3-4-6-14(12)18)15-9-13(10-16(15)20)17(21)22-2/h3-6,13,15-16,20H,7-11H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate?
methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-3-hydroxy-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 100860565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).