tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C19H28N2O4 — CID 168786450

IUPACtert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-5-15-11-21(18(23)25-19(2,3)4)12-16(15)20-17(22)24-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyPFNNUTUHYVJJGJ-CVEARBPZSA-N
MW348.44 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 168786450) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID168786450
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-5-15-11-21(18(23)25-19(2,3)4)12-16(15)20-17(22)24-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyPFNNUTUHYVJJGJ-CVEARBPZSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 168786450) is tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is PFNNUTUHYVJJGJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-15-11-21(18(23)25-19(2,3)4)12-16(15)20-17(22)24-13-14-9-7-6-8-10-14/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168786450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).