tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate

C19H25FN4O5 — CID 11964863

IUPACtert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@@H]1NC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O5/c1-19(2,3)29-18(28)23-15-10-24(11-25)9-8-14(15)22-17(27)16(26)21-13-6-4-12(20)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15+/m0/s1
InChIKeyAFKSJIRQJJSBOO-LSDHHAIUSA-N
MW408.43 g/mol
LogP1.00
Rot. Bonds4

About tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate (PubChem CID 11964863) has the molecular formula C19H25FN4O5 and a molecular weight of 408.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
PubChem CID11964863
Molecular FormulaC19H25FN4O5
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Nametert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@@H]1NC(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O5/c1-19(2,3)29-18(28)23-15-10-24(11-25)9-8-14(15)22-17(27)16(26)21-13-6-4-12(20)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15+/m0/s1
InChIKeyAFKSJIRQJJSBOO-LSDHHAIUSA-N
XLogP1.00
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate (CID 11964863) is tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@@H]1NC(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
The InChIKey is AFKSJIRQJJSBOO-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H25FN4O5/c1-19(2,3)29-18(28)23-15-10-24(11-25)9-8-14(15)22-17(27)16(26)21-13-6-4-12(20)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,26)(H,22,27)(H,23,28)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate has a molecular weight of 408.43 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-1-formylpiperidin-3-yl]carbamate is sourced from PubChem (CID 11964863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).