tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate

C34H46NO3PSi — CID 101226827

IUPACtri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate
SMILESCC(C)[Si](OC(=O)CCC1CC1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C34H46NO3PSi/c1-25(2)40(26(3)4,27(5)6)38-33(36)23-22-29-24-32(29)34(28-16-10-7-11-17-28)35-39(37,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,25-27,29,32,34H,22-24H2,1-6H3,(H,35,37)/t29?,32?,34-/m0/s1
InChIKeyLHBSRHZGVRBFFG-DSCISJKQSA-N
MW575.81 g/mol
LogP8.38
Rot. Bonds13

About tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate

tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate (PubChem CID 101226827) has the molecular formula C34H46NO3PSi and a molecular weight of 575.81 g/mol. Its IUPAC name is tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate
PubChem CID101226827
Molecular FormulaC34H46NO3PSi
Molecular Weight575.81 g/mol
Exact Mass575.30
IUPAC Nametri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate
SMILESCC(C)[Si](OC(=O)CCC1CC1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C34H46NO3PSi/c1-25(2)40(26(3)4,27(5)6)38-33(36)23-22-29-24-32(29)34(28-16-10-7-11-17-28)35-39(37,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,25-27,29,32,34H,22-24H2,1-6H3,(H,35,37)/t29?,32?,34-/m0/s1
InChIKeyLHBSRHZGVRBFFG-DSCISJKQSA-N
XLogP8.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.81
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate?
The IUPAC name of tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate (CID 101226827) is tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate.
What is the SMILES notation for tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate?
The canonical SMILES for tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate is CC(C)[Si](OC(=O)CCC1CC1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate?
The InChIKey is LHBSRHZGVRBFFG-DSCISJKQSA-N. The full InChI is InChI=1S/C34H46NO3PSi/c1-25(2)40(26(3)4,27(5)6)38-33(36)23-22-29-24-32(29)34(28-16-10-7-11-17-28)35-39(37,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,25-27,29,32,34H,22-24H2,1-6H3,(H,35,37)/t29?,32?,34-/m0/s1.
What are the key properties of tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate?
tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate has a molecular weight of 575.81 g/mol, XLogP of 8.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl 3-[2-[(R)-(diphenylphosphorylamino)-phenylmethyl]cyclopropyl]propanoate is sourced from PubChem (CID 101226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).