tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate

C21H26N2O4 — CID 132512694

IUPACtert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-19(24)10-9-18(17-11-13-22-14-12-17)23-20(25)26-15-16-7-5-4-6-8-16/h4-8,11-14,18H,9-10,15H2,1-3H3,(H,23,25)
InChIKeyXVTFKFJGNZZSIB-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate

tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate (PubChem CID 132512694) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
PubChem CID132512694
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-19(24)10-9-18(17-11-13-22-14-12-17)23-20(25)26-15-16-7-5-4-6-8-16/h4-8,11-14,18H,9-10,15H2,1-3H3,(H,23,25)
InChIKeyXVTFKFJGNZZSIB-UHFFFAOYSA-N
XLogP4.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate?
The IUPAC name of tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate (CID 132512694) is tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate.
What is the SMILES notation for tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate?
The canonical SMILES for tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate is CC(C)(C)OC(=O)CCC(NC(=O)OCc1ccccc1)c1ccncc1.
What is the InChIKey of tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate?
The InChIKey is XVTFKFJGNZZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-19(24)10-9-18(17-11-13-22-14-12-17)23-20(25)26-15-16-7-5-4-6-8-16/h4-8,11-14,18H,9-10,15H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate?
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate has a molecular weight of 370.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate is sourced from PubChem (CID 132512694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).