tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate

C21H31NO4 — CID 102179525

IUPACtert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-17(18-15-24-21(5,6)25-18)22(19(23)26-20(2,3)4)14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m1/s1
InChIKeyQZGOVSYDRDIBKV-QZTJIDSGSA-N
MW361.48 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate

tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (PubChem CID 102179525) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
PubChem CID102179525
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-17(18-15-24-21(5,6)25-18)22(19(23)26-20(2,3)4)14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m1/s1
InChIKeyQZGOVSYDRDIBKV-QZTJIDSGSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (CID 102179525) is tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is C=CC[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The InChIKey is QZGOVSYDRDIBKV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H31NO4/c1-7-11-17(18-15-24-21(5,6)25-18)22(19(23)26-20(2,3)4)14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is sourced from PubChem (CID 102179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).