tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C21H38N2O4 — CID 95169717

IUPACtert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESC=CCCO[C@@H](C)C(=O)N1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C21H38N2O4/c1-8-9-13-26-17(4)19(24)22-12-10-11-18(14-22)15-23(16(2)3)20(25)27-21(5,6)7/h8,16-18H,1,9-15H2,2-7H3/t17-,18-/m0/s1
InChIKeyMEMRTZIWYVZAMA-ROUUACIJSA-N
MW382.55 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 95169717) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID95169717
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nametert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESC=CCCO[C@@H](C)C(=O)N1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C21H38N2O4/c1-8-9-13-26-17(4)19(24)22-12-10-11-18(14-22)15-23(16(2)3)20(25)27-21(5,6)7/h8,16-18H,1,9-15H2,2-7H3/t17-,18-/m0/s1
InChIKeyMEMRTZIWYVZAMA-ROUUACIJSA-N
XLogP3.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate
CID 67716852
tert-butyl (2S,5S)-5-[(2S)-butan-2-yl]-3-oxo-2-prop-2-enylmorpholine-4-carboxylate
CID 70267767
tert-butyl N-propan-2-yl-N-[[1-(2-propoxyacetyl)piperidin-3-yl]methyl]carbamate
CID 48679095
tert-butyl N-[[1-(2-ethoxypropanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 56001627
tert-butyl N-[[1-(2-but-3-enoxypropanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 72151824
2-But-3-enoxy-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 86850796
tert-butyl N-[[(3R)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169714
tert-butyl N-[[(3S)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169715
tert-butyl N-[[(3R)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169716
Ethyl 4-[4-(2-but-3-enoxypropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 133597835
tert-butyl N-[1-(2-but-3-enoxypropanoyl)piperidin-4-yl]carbamate
CID 133606998
Tert-butyl 4-(2-but-3-enoxypropanoylamino)piperidine-1-carboxylate
CID 133606999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 95169717) is tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is C=CCCO[C@@H](C)C(=O)N1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is MEMRTZIWYVZAMA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-8-9-13-26-17(4)19(24)22-12-10-11-18(14-22)15-23(16(2)3)20(25)27-21(5,6)7/h8,16-18H,1,9-15H2,2-7H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 382.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(2S)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 95169717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).