methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate

C18H31N3O3 — CID 99845884

IUPACmethyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C18H31N3O3/c1-17(2)12-7-8-18(17,3)14(10-12)20-15(22)19-13-6-5-9-21(11-13)16(23)24-4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13-,14+,18+/m0/s1
InChIKeySCEUBFVEJDJWQF-UYAYXHRUSA-N
MW337.46 g/mol
LogP2.73
Rot. Bonds2

About methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate

methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 99845884) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID99845884
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Namemethyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C18H31N3O3/c1-17(2)12-7-8-18(17,3)14(10-12)20-15(22)19-13-6-5-9-21(11-13)16(23)24-4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13-,14+,18+/m0/s1
InChIKeySCEUBFVEJDJWQF-UYAYXHRUSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate (CID 99845884) is methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NC(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is SCEUBFVEJDJWQF-UYAYXHRUSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-17(2)12-7-8-18(17,3)14(10-12)20-15(22)19-13-6-5-9-21(11-13)16(23)24-4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13-,14+,18+/m0/s1.
What are the key properties of methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate?
methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 99845884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).