tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

C22H34N2O4 — CID 58395857

IUPACtert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1COC(C)(C)O1)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)28-20(25)24(15-19-16-26-22(4,5)27-19)18-11-12-23(14-18)13-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyJMPFIHBMYKGFEY-OALUTQOASA-N
MW390.52 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 58395857) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID58395857
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1COC(C)(C)O1)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H34N2O4/c1-21(2,3)28-20(25)24(15-19-16-26-22(4,5)27-19)18-11-12-23(14-18)13-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyJMPFIHBMYKGFEY-OALUTQOASA-N
XLogP3.65
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
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CID 67330677
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
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tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
CID 140627422
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-N-methylcarbamate
CID 170788354
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-[(2R)-4-benzylmorpholin-2-yl]-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
CID 96542097
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
tert-butyl N-[(2R)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637607
tert-butyl N-[(2S)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (CID 58395857) is tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@H]1COC(C)(C)O1)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is JMPFIHBMYKGFEY-OALUTQOASA-N. The full InChI is InChI=1S/C22H34N2O4/c1-21(2,3)28-20(25)24(15-19-16-26-22(4,5)27-19)18-11-12-23(14-18)13-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 58395857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).