trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate

C27H25ClN2O4 — CID 126555115

IUPACtrans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
SMILESC[C@@H](NC(=O)C1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClN2O4/c1-17(20-10-6-3-7-11-20)30-26(32)24-23(27(33)34-16-18-8-4-2-5-9-18)21(25(24)31)14-19-12-13-29-22(28)15-19/h2-13,15,17,21,23-24H,14,16H2,1H3,(H,30,32)/t17-,21-,23-,24?/m1/s1
InChIKeyNEXFWFPCQGJMNT-BZAGWVOSSA-N
MW476.96 g/mol
LogP4.33
Rot. Bonds8

About trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate

trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 126555115) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID126555115
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Nametrans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
SMILESC[C@@H](NC(=O)C1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClN2O4/c1-17(20-10-6-3-7-11-20)30-26(32)24-23(27(33)34-16-18-8-4-2-5-9-18)21(25(24)31)14-19-12-13-29-22(28)15-19/h2-13,15,17,21,23-24H,14,16H2,1H3,(H,30,32)/t17-,21-,23-,24?/m1/s1
InChIKeyNEXFWFPCQGJMNT-BZAGWVOSSA-N
XLogP4.33
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
trans-(1R,2R)-2-[(2-amino-4-pyridinyl)methyl]-3-oxo-4-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 126555218
benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
CID 160655264
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355752
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate (CID 126555115) is trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate is C[C@@H](NC(=O)C1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is NEXFWFPCQGJMNT-BZAGWVOSSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-17(20-10-6-3-7-11-20)30-26(32)24-23(27(33)34-16-18-8-4-2-5-9-18)21(25(24)31)14-19-12-13-29-22(28)15-19/h2-13,15,17,21,23-24H,14,16H2,1H3,(H,30,32)/t17-,21-,23-,24?/m1/s1.
What are the key properties of trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate?
trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1R,2R)-2-[(2-chloro-4-pyridinyl)methyl]-3-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 126555115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).