[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid

C18H25N5O3 — CID 153323551

IUPAC[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O3/c24-15(22-18(5-6-18)16-19-7-1-8-20-16)13-11-23(10-12-2-3-12)9-4-14(13)21-17(25)26/h1,7-8,12-14,21H,2-6,9-11H2,(H,22,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyALZLTQCHCBHDMW-KBPBESRZSA-N
MW359.43 g/mol
LogP0.95
Rot. Bonds6

About [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid

[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid (PubChem CID 153323551) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid
PubChem CID153323551
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O3/c24-15(22-18(5-6-18)16-19-7-1-8-20-16)13-11-23(10-12-2-3-12)9-4-14(13)21-17(25)26/h1,7-8,12-14,21H,2-6,9-11H2,(H,22,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyALZLTQCHCBHDMW-KBPBESRZSA-N
XLogP0.95
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid (CID 153323551) is [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid is O=C(O)N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1.
What is the InChIKey of [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid?
The InChIKey is ALZLTQCHCBHDMW-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-15(22-18(5-6-18)16-19-7-1-8-20-16)13-11-23(10-12-2-3-12)9-4-14(13)21-17(25)26/h1,7-8,12-14,21H,2-6,9-11H2,(H,22,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid?
[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid has a molecular weight of 359.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 153323551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).