benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C19H27NO3 — CID 124848495

IUPACbenzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC[C@H](C)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=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/t13-,15-,16-,17+,18+/m0/s1
InChIKeyMYMBYBAPBBPPDO-OGCZYDBJSA-N
MW317.43 g/mol
LogP2.77
Rot. Bonds7

About benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124848495) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124848495
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC[C@H](C)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=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/t13-,15-,16-,17+,18+/m0/s1
InChIKeyMYMBYBAPBBPPDO-OGCZYDBJSA-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

Analyze benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl (1S,2R,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860303
benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860302
benzyl (1S,2R,3R,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860304
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124864025
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864213
benzyl (1S,2R,3R,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864215

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124848495) is benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC[C@H](C)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MYMBYBAPBBPPDO-OGCZYDBJSA-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/t13-,15-,16-,17+,18+/m0/s1.
What are the key properties of benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]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 (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124848495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).