tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate

C16H27N3O4 — CID 108919759

IUPACtert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
SMILESC=CC(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-13(20)18-12-7-10-19(11-8-12)14(21)6-9-17-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,22)(H,18,20)
InChIKeyBRRUXAYRGPHENC-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.19
Rot. Bonds5

About tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate (PubChem CID 108919759) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
PubChem CID108919759
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
SMILESC=CC(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-13(20)18-12-7-10-19(11-8-12)14(21)6-9-17-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,22)(H,18,20)
InChIKeyBRRUXAYRGPHENC-UHFFFAOYSA-N
XLogP1.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 55734190
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
tert-butyl N-[3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919722
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919770
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate (CID 108919759) is tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate is C=CC(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate?
The InChIKey is BRRUXAYRGPHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-13(20)18-12-7-10-19(11-8-12)14(21)6-9-17-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,22)(H,18,20).
What are the key properties of tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 108919759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).