methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C23H29BrN2O4 — CID 159361612

IUPACmethyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C1=CC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C23H29BrN2O4/c1-15(29-2)21(25-23(28)30-3)22(27)26-13-5-4-6-20(26)18-8-7-17(14-18)16-9-11-19(24)12-10-16/h7-12,15,20-21H,4-6,13-14H2,1-3H3,(H,25,28)/t15-,20-,21+/m1/s1
InChIKeyXONQIHVQOSYJSD-LPTQZCDUSA-N
MW477.40 g/mol
LogP4.30
Rot. Bonds6

About methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 159361612) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID159361612
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Namemethyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C1=CC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C23H29BrN2O4/c1-15(29-2)21(25-23(28)30-3)22(27)26-13-5-4-6-20(26)18-8-7-17(14-18)16-9-11-19(24)12-10-16/h7-12,15,20-21H,4-6,13-14H2,1-3H3,(H,25,28)/t15-,20-,21+/m1/s1
InChIKeyXONQIHVQOSYJSD-LPTQZCDUSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2R)-2-acetamido-N-[(4-bromophenyl)methyl]-3-methoxypropanamide
CID 45486398
methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromo-3-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809163
tert-butyl (3R)-3-[(4-bromo-3,5-difluorophenyl)methylcarbamoyl]morpholine-4-carboxylate
CID 170764345
4-[(4-bromo-2-fluorophenyl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83102780
4-[(4-bromo-2-fluorophenyl)methyl]-N-propylmorpholine-3-carboxamide
CID 83105321
4-[(4-bromo-2-fluorophenyl)methyl]-N-propan-2-ylmorpholine-3-carboxamide
CID 83105335
N-[3-(4-bromo-2-fluorophenyl)propyl]morpholine-3-carboxamide
CID 119790287
(2R,3S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120926844
(2R,3S)-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120927312
(2R,3S)-N-[(4-bromo-3-fluorophenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 120928573
(2R,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide
CID 120929767
(2R,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-methylmorpholine-3-carboxamide
CID 120929775

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 159361612) is methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C1=CC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is XONQIHVQOSYJSD-LPTQZCDUSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-15(29-2)21(25-23(28)30-3)22(27)26-13-5-4-6-20(26)18-8-7-17(14-18)16-9-11-19(24)12-10-16/h7-12,15,20-21H,4-6,13-14H2,1-3H3,(H,25,28)/t15-,20-,21+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 477.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]piperidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159361612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).