benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C23H37N3O6 — CID 174724044

IUPACbenzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.O=COCc1ccccc1
InChIInChI=1S/C15H29N3O4.C8H8O2/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;9-7-10-6-8-4-2-1-3-5-8/h10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);1-5,7H,6H2/t10-,11+;
InChIKeyXXBOAPZFQRGYBR-NJJJQDLFSA-N
MW451.56 g/mol
LogP3.13
Rot. Bonds5

About benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 174724044) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID174724044
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Namebenzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.O=COCc1ccccc1
InChIInChI=1S/C15H29N3O4.C8H8O2/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;9-7-10-6-8-4-2-1-3-5-8/h10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);1-5,7H,6H2/t10-,11+;
InChIKeyXXBOAPZFQRGYBR-NJJJQDLFSA-N
XLogP3.13
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamic acid
CID 141220052
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate
CID 160760167
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
tert-butyl N-[3-(1-phenylpropan-2-ylamino)cyclobutyl]carbamate
CID 103759638

Frequently Asked Questions

What is the IUPAC name of benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 174724044) is benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is XXBOAPZFQRGYBR-NJJJQDLFSA-N. The full InChI is InChI=1S/C15H29N3O4.C8H8O2/c1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;9-7-10-6-8-4-2-1-3-5-8/h10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);1-5,7H,6H2/t10-,11+;.
What are the key properties of benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 451.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 174724044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).