tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

C19H25F3N4O4 — CID 86726741

IUPACtert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C19H25F3N4O4/c1-18(2,3)30-17(27)24-12-7-11(19(20,21)22)9-25(10-12)16-13-5-4-6-14(13)23-8-15(16)26(28)29/h8,11-12H,4-7,9-10H2,1-3H3,(H,24,27)/t11-,12+/m1/s1
InChIKeyICCIPLASKZBNEQ-NEPJUHHUSA-N
MW430.43 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 86726741) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID86726741
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Nametert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C19H25F3N4O4/c1-18(2,3)30-17(27)24-12-7-11(19(20,21)22)9-25(10-12)16-13-5-4-6-14(13)23-8-15(16)26(28)29/h8,11-12H,4-7,9-10H2,1-3H3,(H,24,27)/t11-,12+/m1/s1
InChIKeyICCIPLASKZBNEQ-NEPJUHHUSA-N
XLogP3.76
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 169262186
tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 144671579
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
CID 174068181
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
CID 139414046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 86726741) is tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])cnc3c2CCC3)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is ICCIPLASKZBNEQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H25F3N4O4/c1-18(2,3)30-17(27)24-12-7-11(19(20,21)22)9-25(10-12)16-13-5-4-6-14(13)23-8-15(16)26(28)29/h8,11-12H,4-7,9-10H2,1-3H3,(H,24,27)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 430.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86726741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).