methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate

C21H31N3O5 — CID 139990562

IUPACmethyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](CC(=O)NOCc1ccccc1)NC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C21H31N3O5/c1-3-4-11-17(14-19(25)23-29-15-16-9-6-5-7-10-16)22-21(27)24-13-8-12-18(24)20(26)28-2/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3,(H,22,27)(H,23,25)/t17-,18-/m0/s1
InChIKeyJSSHYWMWYMMCLY-ROUUACIJSA-N
MW405.50 g/mol
LogP2.53
Rot. Bonds10

About methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 139990562) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID139990562
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](CC(=O)NOCc1ccccc1)NC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C21H31N3O5/c1-3-4-11-17(14-19(25)23-29-15-16-9-6-5-7-10-16)22-21(27)24-13-8-12-18(24)20(26)28-2/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3,(H,22,27)(H,23,25)/t17-,18-/m0/s1
InChIKeyJSSHYWMWYMMCLY-ROUUACIJSA-N
XLogP2.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate (CID 139990562) is methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate is CCCC[C@@H](CC(=O)NOCc1ccccc1)NC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is JSSHYWMWYMMCLY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-3-4-11-17(14-19(25)23-29-15-16-9-6-5-7-10-16)22-21(27)24-13-8-12-18(24)20(26)28-2/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3,(H,22,27)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139990562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).