2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C20H32N2O4 — CID 52944645

IUPAC2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C20H32N2O4/c1-20(2,3)26-18(23)21-16-4-5-22(11-16)19(24)25-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-17H,4-11H2,1-3H3,(H,21,23)/t12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyQEMGBPOATYALAI-OBYDGYHJSA-N
MW364.49 g/mol
LogP3.55
Rot. Bonds2

About 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 52944645) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID52944645
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C20H32N2O4/c1-20(2,3)26-18(23)21-16-4-5-22(11-16)19(24)25-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-17H,4-11H2,1-3H3,(H,21,23)/t12?,13?,14?,15?,16-,17?/m1/s1
InChIKeyQEMGBPOATYALAI-OBYDGYHJSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
CID 66883397
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 89317609
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
CID 95187739
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 52944645) is 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is QEMGBPOATYALAI-OBYDGYHJSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-20(2,3)26-18(23)21-16-4-5-22(11-16)19(24)25-17-14-7-12-6-13(9-14)10-15(17)8-12/h12-17H,4-11H2,1-3H3,(H,21,23)/t12?,13?,14?,15?,16-,17?/m1/s1.
What are the key properties of 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52944645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).