N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide

C13H23NO — CID 124705508

IUPACN-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide
SMILESCCC[C@]1(NC=O)[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C13H23NO/c1-4-7-13(14-9-15)11-6-5-10(8-11)12(13,2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-,13-/m0/s1
InChIKeyHNEFCSWAHCPPLW-GVXVVHGQSA-N
MW209.33 g/mol
LogP2.73
Rot. Bonds4

About N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide

N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide (PubChem CID 124705508) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide
PubChem CID124705508
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide
SMILESCCC[C@]1(NC=O)[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C13H23NO/c1-4-7-13(14-9-15)11-6-5-10(8-11)12(13,2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-,13-/m0/s1
InChIKeyHNEFCSWAHCPPLW-GVXVVHGQSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide?
The IUPAC name of N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide (CID 124705508) is N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide.
What is the SMILES notation for N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide?
The canonical SMILES for N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide is CCC[C@]1(NC=O)[C@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide?
The InChIKey is HNEFCSWAHCPPLW-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-7-13(14-9-15)11-6-5-10(8-11)12(13,2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide?
N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide has a molecular weight of 209.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-3,3-dimethyl-2-propyl-2-bicyclo[2.2.1]heptanyl]formamide is sourced from PubChem (CID 124705508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).