[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate

C21H32N2O3 — CID 170367503

IUPAC[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate
SMILESCc1cccc(N(C)C(=O)OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)c1
InChIInChI=1S/C21H32N2O3/c1-16(2)26-15-21-10-6-12-23(21)19(9-11-21)14-25-20(24)22(4)18-8-5-7-17(3)13-18/h5,7-8,13,16,19H,6,9-12,14-15H2,1-4H3/t19-,21-/m0/s1
InChIKeyBFFWHRWDQGTBDX-FPOVZHCZSA-N
MW360.50 g/mol
LogP3.99
Rot. Bonds6

About [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate

[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate (PubChem CID 170367503) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate
PubChem CID170367503
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate
SMILESCc1cccc(N(C)C(=O)OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)c1
InChIInChI=1S/C21H32N2O3/c1-16(2)26-15-21-10-6-12-23(21)19(9-11-21)14-25-20(24)22(4)18-8-5-7-17(3)13-18/h5,7-8,13,16,19H,6,9-12,14-15H2,1-4H3/t19-,21-/m0/s1
InChIKeyBFFWHRWDQGTBDX-FPOVZHCZSA-N
XLogP3.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate?
The IUPAC name of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate (CID 170367503) is [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate.
What is the SMILES notation for [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate?
The canonical SMILES for [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate is Cc1cccc(N(C)C(=O)OC[C@@H]2CC[C@]3(COC(C)C)CCCN23)c1.
What is the InChIKey of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate?
The InChIKey is BFFWHRWDQGTBDX-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16(2)26-15-21-10-6-12-23(21)19(9-11-21)14-25-20(24)22(4)18-8-5-7-17(3)13-18/h5,7-8,13,16,19H,6,9-12,14-15H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate?
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate has a molecular weight of 360.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 170367503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).