(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C19H26N2O6 — CID 67442866

IUPAC(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-12(22)27-15-14(10-21(18(24)25)16(15)19(2,3)4)20-17(23)26-11-13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,16?/m1/s1
InChIKeyJAJVZKBAJWHVPF-YGFGXBMJSA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds4

About (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 67442866) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID67442866
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-12(22)27-15-14(10-21(18(24)25)16(15)19(2,3)4)20-17(23)26-11-13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,16?/m1/s1
InChIKeyJAJVZKBAJWHVPF-YGFGXBMJSA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 70049235
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491
(2R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175472031
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 67442866) is (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is CC(=O)O[C@H]1C(C(C)(C)C)N(C(=O)O)C[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is JAJVZKBAJWHVPF-YGFGXBMJSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-12(22)27-15-14(10-21(18(24)25)16(15)19(2,3)4)20-17(23)26-11-13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,16?/m1/s1.
What are the key properties of (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
(3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-acetyloxy-2-tert-butyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67442866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).