(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C15H20N2O5 — CID 170433993

IUPAC(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCOC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C15H20N2O5/c1-21-11-15(7-8-17(10-15)14(19)20)16-13(18)22-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,19,20)/t15-/m0/s1
InChIKeyLDZDSBSHQHYEFY-HNNXBMFYSA-N
MW308.33 g/mol
LogP1.68
Rot. Bonds5

About (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 170433993) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID170433993
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCOC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C15H20N2O5/c1-21-11-15(7-8-17(10-15)14(19)20)16-13(18)22-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,19,20)/t15-/m0/s1
InChIKeyLDZDSBSHQHYEFY-HNNXBMFYSA-N
XLogP1.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175415267
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 170433993) is (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is COC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is LDZDSBSHQHYEFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-11-15(7-8-17(10-15)14(19)20)16-13(18)22-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).