tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate

C18H24FN3O4 — CID 69140504

IUPACtert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22(20)16(24)13-5-4-10-21(11-13)15(23)12-6-8-14(19)9-7-12/h6-9,13H,4-5,10-11,20H2,1-3H3/t13-/m0/s1
InChIKeyOTOPFTCOYLAJOE-ZDUSSCGKSA-N
MW365.41 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate

tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate (PubChem CID 69140504) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
PubChem CID69140504
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Nametert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22(20)16(24)13-5-4-10-21(11-13)15(23)12-6-8-14(19)9-7-12/h6-9,13H,4-5,10-11,20H2,1-3H3/t13-/m0/s1
InChIKeyOTOPFTCOYLAJOE-ZDUSSCGKSA-N
XLogP2.32
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate (CID 69140504) is tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate is CC(C)(C)OC(=O)N(N)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate?
The InChIKey is OTOPFTCOYLAJOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)22(20)16(24)13-5-4-10-21(11-13)15(23)12-6-8-14(19)9-7-12/h6-9,13H,4-5,10-11,20H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate?
tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(3S)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]carbamate is sourced from PubChem (CID 69140504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).