tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H42N4O6 — CID 144796887

IUPACtert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H42N4O6/c1-17-13-18(28-21(31)34-24(2,3)4)16-29(15-17)19-11-12-27-14-20(19)30(22(32)35-25(5,6)7)23(33)36-26(8,9)10/h11-12,14,17-18H,13,15-16H2,1-10H3,(H,28,31)/t17-,18?/m1/s1
InChIKeyZHLXEWUNXAXJRN-QNSVNVJESA-N
MW506.64 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 144796887) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID144796887
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Nametert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H42N4O6/c1-17-13-18(28-21(31)34-24(2,3)4)16-29(15-17)19-11-12-27-14-20(19)30(22(32)35-25(5,6)7)23(33)36-26(8,9)10/h11-12,14,17-18H,13,15-16H2,1-10H3,(H,28,31)/t17-,18?/m1/s1
InChIKeyZHLXEWUNXAXJRN-QNSVNVJESA-N
XLogP5.50
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
tert-butyl N-[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86726959
[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
CID 90015132
tert-butyl N-[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86705227
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 144796887) is tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZHLXEWUNXAXJRN-QNSVNVJESA-N. The full InChI is InChI=1S/C26H42N4O6/c1-17-13-18(28-21(31)34-24(2,3)4)16-29(15-17)19-11-12-27-14-20(19)30(22(32)35-25(5,6)7)23(33)36-26(8,9)10/h11-12,14,17-18H,13,15-16H2,1-10H3,(H,28,31)/t17-,18?/m1/s1.
What are the key properties of tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 144796887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).