methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate

C15H27NO2 — CID 115400634

IUPACmethyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
SMILESCOC(=O)CCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H27NO2/c1-14(2)11-7-8-15(3,10-11)13(14)16-9-5-6-12(17)18-4/h11,13,16H,5-10H2,1-4H3/t11-,13?,15+/m0/s1
InChIKeyZPNAYYUATYQWLH-LKVSRFHLSA-N
MW253.39 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate

methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate (PubChem CID 115400634) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
PubChem CID115400634
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
SMILESCOC(=O)CCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H27NO2/c1-14(2)11-7-8-15(3,10-11)13(14)16-9-5-6-12(17)18-4/h11,13,16H,5-10H2,1-4H3/t11-,13?,15+/m0/s1
InChIKeyZPNAYYUATYQWLH-LKVSRFHLSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate with MolForge

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Related Compounds

(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400162
(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 113302687
(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302658
N',N'-di(propan-2-yl)-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
CID 115400247
N-tert-butyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetamide
CID 115400176
N,N-dimethyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanesulfonamide
CID 106335983
4,4-dimethyl-1-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]cyclohexan-1-ol
CID 115400849
[1-[[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]cyclohexyl]methanol
CID 81418548
1,3,3-trimethyl-N-(2-methylidenebutyl)bicyclo[2.2.1]heptan-2-amine
CID 66047372
3-amino-2-methoxy-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 106112965
2-hydroxyethyl N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 79345831
(1R,2S,4S)-N,1,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 14891015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The IUPAC name of methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate (CID 115400634) is methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate is COC(=O)CCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
The InChIKey is ZPNAYYUATYQWLH-LKVSRFHLSA-N. The full InChI is InChI=1S/C15H27NO2/c1-14(2)11-7-8-15(3,10-11)13(14)16-9-5-6-12(17)18-4/h11,13,16H,5-10H2,1-4H3/t11-,13?,15+/m0/s1.
What are the key properties of methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate?
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate has a molecular weight of 253.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate is sourced from PubChem (CID 115400634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).