(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide

C17H28N2O2 — CID 152834724

IUPAC(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)/C(=C/C1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-8-13(15(18)20)14(11-12-9-6-7-10-12)16(21)19-17(2,3)4/h5,11-13H,1,6-10H2,2-4H3,(H2,18,20)(H,19,21)/b14-11-/t13-/m0/s1
InChIKeySXCGKTNNCGIXRF-UROBUVALSA-N
MW292.42 g/mol
LogP2.70
Rot. Bonds6

About (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide

(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide (PubChem CID 152834724) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide
PubChem CID152834724
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)/C(=C/C1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-8-13(15(18)20)14(11-12-9-6-7-10-12)16(21)19-17(2,3)4/h5,11-13H,1,6-10H2,2-4H3,(H2,18,20)(H,19,21)/b14-11-/t13-/m0/s1
InChIKeySXCGKTNNCGIXRF-UROBUVALSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide (CID 152834724) is (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)/C(=C/C1CCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide?
The InChIKey is SXCGKTNNCGIXRF-UROBUVALSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-8-13(15(18)20)14(11-12-9-6-7-10-12)16(21)19-17(2,3)4/h5,11-13H,1,6-10H2,2-4H3,(H2,18,20)(H,19,21)/b14-11-/t13-/m0/s1.
What are the key properties of (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide?
(2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide has a molecular weight of 292.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-N'-tert-butyl-3-(cyclopentylmethylidene)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 152834724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).