benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate

C19H27NO3 — CID 119052387

IUPACbenzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCC(C)NC1C2CCC(C2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(11-22-2)20-18-16-9-8-15(10-16)17(18)19(21)23-12-14-6-4-3-5-7-14/h3-7,13,15-18,20H,8-12H2,1-2H3
InChIKeyMYMBYBAPBBPPDO-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.77
Rot. Bonds7

About benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate

benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 119052387) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID119052387
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOCC(C)NC1C2CCC(C2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(11-22-2)20-18-16-9-8-15(10-16)17(18)19(21)23-12-14-6-4-3-5-7-14/h3-7,13,15-18,20H,8-12H2,1-2H3
InChIKeyMYMBYBAPBBPPDO-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 119052387) is benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate is COCC(C)NC1C2CCC(C2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MYMBYBAPBBPPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(11-22-2)20-18-16-9-8-15(10-16)17(18)19(21)23-12-14-6-4-3-5-7-14/h3-7,13,15-18,20H,8-12H2,1-2H3.
What are the key properties of benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate?
benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 119052387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).