tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

C18H28N2O4 — CID 122515117

IUPACtert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C[C@]2(NC(=O)OC(C)(C)C)CN[C@H](CO)C2)cc1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(10-14(11-21)19-12-18)9-13-5-7-15(23-4)8-6-13/h5-8,14,19,21H,9-12H2,1-4H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyUBUHGKBOJPUNAW-KBXCAEBGSA-N
MW336.43 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 122515117) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID122515117
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C[C@]2(NC(=O)OC(C)(C)C)CN[C@H](CO)C2)cc1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(10-14(11-21)19-12-18)9-13-5-7-15(23-4)8-6-13/h5-8,14,19,21H,9-12H2,1-4H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyUBUHGKBOJPUNAW-KBXCAEBGSA-N
XLogP1.86
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate
CID 169276515
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
3-[[4-(2-chlorophenyl)phenyl]methyl]-1-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 134185538
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
tert-butyl N-[5-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]carbamate
CID 101112552
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 122515117) is tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is COc1ccc(C[C@]2(NC(=O)OC(C)(C)C)CN[C@H](CO)C2)cc1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UBUHGKBOJPUNAW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(10-14(11-21)19-12-18)9-13-5-7-15(23-4)8-6-13/h5-8,14,19,21H,9-12H2,1-4H3,(H,20,22)/t14-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122515117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).