benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate

C19H19F2N3O4 — CID 68792615

IUPACbenzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate
SMILESO=C(OCc1ccccc1)N(c1ccc(F)cc1[N+](=O)[O-])[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C19H19F2N3O4/c20-14-6-7-17(18(10-14)24(26)27)23(16-8-9-22-11-15(16)21)19(25)28-12-13-4-2-1-3-5-13/h1-7,10,15-16,22H,8-9,11-12H2/t15-,16+/m0/s1
InChIKeyHHKSGHYEAREULQ-JKSUJKDBSA-N
MW391.37 g/mol
LogP3.58
Rot. Bonds5

About benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate

benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate (PubChem CID 68792615) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate
PubChem CID68792615
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Namebenzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate
SMILESO=C(OCc1ccccc1)N(c1ccc(F)cc1[N+](=O)[O-])[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C19H19F2N3O4/c20-14-6-7-17(18(10-14)24(26)27)23(16-8-9-22-11-15(16)21)19(25)28-12-13-4-2-1-3-5-13/h1-7,10,15-16,22H,8-9,11-12H2/t15-,16+/m0/s1
InChIKeyHHKSGHYEAREULQ-JKSUJKDBSA-N
XLogP3.58
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate (CID 68792615) is benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate is O=C(OCc1ccccc1)N(c1ccc(F)cc1[N+](=O)[O-])[C@@H]1CCNC[C@@H]1F.
What is the InChIKey of benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is HHKSGHYEAREULQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c20-14-6-7-17(18(10-14)24(26)27)23(16-8-9-22-11-15(16)21)19(25)28-12-13-4-2-1-3-5-13/h1-7,10,15-16,22H,8-9,11-12H2/t15-,16+/m0/s1.
What are the key properties of benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate?
benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 391.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-fluoro-2-nitrophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 68792615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).