tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

C16H24N2O3 — CID 86319299

IUPACtert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyGVYATPKTSSTHKN-UONOGXRCSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 86319299) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID86319299
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyGVYATPKTSSTHKN-UONOGXRCSA-N
XLogP1.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N1-benzyl-N3-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N3-methylmalonamide
CID 11749794
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid isopropyl ester
CID 44578370
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
N-[(3S,4R,5S)-1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 16726081
(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol
CID 10331137
2-(Benzylamino-methyl)-pyrrolidine-3,4-diol
CID 44461894
1-Benzyl-5-hydroxy-4-methylimidazolidin-2-one
CID 13109362
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576
N-[(3R,4S,5R)-1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 16726080
2-(Pyrrolidin-1-yl)ethyl hydrogen (1-phenylethyl)carbonimidate--hydrogen chloride (1/1)
CID 58040
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate (CID 86319299) is tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GVYATPKTSSTHKN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86319299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).