tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H34N2O4 — CID 22856184

IUPACtert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CCCN1Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)16-18-13-10-14-23(18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1
InChIKeyLODXBLDKHRPVRE-SFHVURJKSA-N
MW390.52 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22856184) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22856184
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1CCCN1Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)16-18-13-10-14-23(18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1
InChIKeyLODXBLDKHRPVRE-SFHVURJKSA-N
XLogP4.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
tert-butyl N-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]carbamate
CID 71988615
2-[[(2S)-1-benzylpyrrolidin-2-yl]methyl-ethylamino]acetic acid
CID 66564991
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethylacetamide
CID 96553026
tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
CID 140627422
(2S)-2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-ethylpropanamide
CID 66565271
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl-cyclopropylamino]acetic acid
CID 96552797
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
CID 96552886
2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22856184) is tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C[C@@H]1CCCN1Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LODXBLDKHRPVRE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-21(2,3)27-19(25)24(20(26)28-22(4,5)6)16-18-13-10-14-23(18)15-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22856184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).