benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H31ClN2O6 — CID 139809488

IUPACbenzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O6/c1-2-3-10-22(24(31)18-35-26(33)20-12-14-21(28)15-13-20)29-25(32)23-11-7-16-30(23)27(34)36-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23H,2-3,7,10-11,16-18H2,1H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyLKTCDCPAEHIPRS-GOTSBHOMSA-N
MW515.01 g/mol
LogP4.54
Rot. Bonds11

About benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139809488) has the molecular formula C27H31ClN2O6 and a molecular weight of 515.01 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139809488
Molecular FormulaC27H31ClN2O6
Molecular Weight515.01 g/mol
Exact Mass514.19
IUPAC Namebenzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O6/c1-2-3-10-22(24(31)18-35-26(33)20-12-14-21(28)15-13-20)29-25(32)23-11-7-16-30(23)27(34)36-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23H,2-3,7,10-11,16-18H2,1H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyLKTCDCPAEHIPRS-GOTSBHOMSA-N
XLogP4.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90663246
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CID 23316648
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
1-O-benzyl 2-O-[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 122401754
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 139809488) is benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LKTCDCPAEHIPRS-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H31ClN2O6/c1-2-3-10-22(24(31)18-35-26(33)20-12-14-21(28)15-13-20)29-25(32)23-11-7-16-30(23)27(34)36-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,22-23H,2-3,7,10-11,16-18H2,1H3,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 515.01 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139809488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).