N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide

C10H18N2O — CID 15015165

IUPACN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
SMILESO=CN[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C10H18N2O/c13-7-12-10-4-2-1-3-8-5-11-6-9(8)10/h7-11H,1-6H2,(H,12,13)/t8-,9-,10-/m0/s1
InChIKeyTWECKMWTNJLTHU-GUBZILKMSA-N
MW182.27 g/mol
LogP0.51
Rot. Bonds2

About N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide

N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide (PubChem CID 15015165) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide.

Molecular Properties

Compound NameN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
PubChem CID15015165
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC NameN-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
SMILESO=CN[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C10H18N2O/c13-7-12-10-4-2-1-3-8-5-11-6-9(8)10/h7-11H,1-6H2,(H,12,13)/t8-,9-,10-/m0/s1
InChIKeyTWECKMWTNJLTHU-GUBZILKMSA-N
XLogP0.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,4R,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
CID 15015167
(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine
CID 15015168
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]-N-methylformamide
CID 15015172
N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl)formamide
CID 19833404
1,2,3,3a,4,5,6,7,8,8a-Decahydrocyclohepta[c]pyrrol-4-amine
CID 19833410
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]acetamide
CID 67947538
N-[4-amino-1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)hexan-2-yl]formamide
CID 118297970
N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide
CID 118297972

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide?
The IUPAC name of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide (CID 15015165) is N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide.
What is the SMILES notation for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide?
The canonical SMILES for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide is O=CN[C@H]1CCCC[C@H]2CNC[C@@H]21.
What is the InChIKey of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide?
The InChIKey is TWECKMWTNJLTHU-GUBZILKMSA-N. The full InChI is InChI=1S/C10H18N2O/c13-7-12-10-4-2-1-3-8-5-11-6-9(8)10/h7-11H,1-6H2,(H,12,13)/t8-,9-,10-/m0/s1.
What are the key properties of N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide?
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide has a molecular weight of 182.27 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide is sourced from PubChem (CID 15015165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).