3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid

About 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid

3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 68962693) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name	3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID	68962693
Molecular Formula	C23H34N4O4
Molecular Weight	430.55 g/mol
Exact Mass	430.26
IUPAC Name	3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid
SMILES	CC(C)(C)OC(=O)N(c1ncc(C=CC(=O)O)cn1)[C@@H]1CCN(CC2CCCCC2)C1
InChI	InChI=1S/C23H34N4O4/c1-23(2,3)31-22(30)27(21-24-13-18(14-25-21)9-10-20(28)29)19-11-12-26(16-19)15-17-7-5-4-6-8-17/h9-10,13-14,17,19H,4-8,11-12,15-16H2,1-3H3,(H,28,29)/t19-/m1/s1
InChIKey	VBAXRISTCRIALJ-LJQANCHMSA-N
XLogP	3.97
TPSA	95.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid (CID 68962693) is 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N(c1ncc(C=CC(=O)O)cn1)[C@@H]1CCN(CC2CCCCC2)C1.

What is the InChIKey of 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid?

The InChIKey is VBAXRISTCRIALJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-23(2,3)31-22(30)27(21-24-13-18(14-25-21)9-10-20(28)29)19-11-12-26(16-19)15-17-7-5-4-6-8-17/h9-10,13-14,17,19H,4-8,11-12,15-16H2,1-3H3,(H,28,29)/t19-/m1/s1.

What are the key properties of 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid?

3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 430.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 68962693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).