benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate

C17H26N2O5 — CID 158392028

IUPACbenzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1O.O=COCc1ccccc1
InChIInChI=1S/C9H18N2O3.C8H8O2/c1-9(2,3)14-8(13)11-6-4-10-5-7(6)12;9-7-10-6-8-4-2-1-3-5-8/h6-7,10,12H,4-5H2,1-3H3,(H,11,13);1-5,7H,6H2
InChIKeyGXBPNRLHVCTMTM-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.20
Rot. Bonds4

About benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate

benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate (PubChem CID 158392028) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
PubChem CID158392028
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Namebenzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC1O.O=COCc1ccccc1
InChIInChI=1S/C9H18N2O3.C8H8O2/c1-9(2,3)14-8(13)11-6-4-10-5-7(6)12;9-7-10-6-8-4-2-1-3-5-8/h6-7,10,12H,4-5H2,1-3H3,(H,11,13);1-5,7H,6H2
InChIKeyGXBPNRLHVCTMTM-UHFFFAOYSA-N
XLogP1.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368

Frequently Asked Questions

What is the IUPAC name of benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate?
The IUPAC name of benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate (CID 158392028) is benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate.
What is the SMILES notation for benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate?
The canonical SMILES for benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate is CC(C)(C)OC(=O)NC1CNCC1O.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate?
The InChIKey is GXBPNRLHVCTMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3.C8H8O2/c1-9(2,3)14-8(13)11-6-4-10-5-7(6)12;9-7-10-6-8-4-2-1-3-5-8/h6-7,10,12H,4-5H2,1-3H3,(H,11,13);1-5,7H,6H2.
What are the key properties of benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate?
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate has a molecular weight of 338.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate is sourced from PubChem (CID 158392028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).